MMsINC Database Search


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MMsINC code: MMs02604787

Type: Ionized
Formula: C₁₆H₁₈N₃O₂-

SMILES:

O=C([O-])c1cnc2c(cc(N(C)C)cc2)c1N1CCCC1

InChI:

InChI=1/C16H19N3O2/c1-18(2)11-5-6-14-12(9-11)15(19-7-3-4-8-19)13(10-17-14)16(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4572 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -2.61047	SlogP: 1.2645	Reactive groups: 0

Topological Properties
Globularity: 0.0794152	Sterimol/B1: 3.46678	Sterimol/B2: 3.53875	Sterimol/B3: 4.21775
Sterimol/B4: 6.13553	Sterimol/L: 12.9526

Surface and Volume Properties
Accessible surface: 498.242	Positive charged surface: 363.957	Negative charged surface: 129.675	Volume: 278.125
Hydrophobic surface: 393.971	Hydrophilic surface: 104.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02604786
OTAVA-ZINC05610227